@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440880 45 48 1 SMALL USER_CHARGES @ATOM 1 N1 18.3567 -26.8191 0.0000 N.2 1 noname -0.2702 2 N2 19.5276 -27.3390 -0.2609 N.3 1 noname -0.0308 3 C1 17.3547 -27.5790 0.5200 C.2 1 noname 0.0558 4 C2 19.8326 -28.6269 -0.0508 C.2 1 noname -0.0068 5 C3 20.6305 -26.7740 -0.7678 C.2 1 noname 0.0136 6 N3 16.1377 -27.0579 0.7890 N.3 1 noname -0.0987 7 C4 17.6086 -28.9409 0.7810 C.2 1 noname 0.0281 8 N4 21.0975 -28.8579 -0.4248 N.2 1 noname -0.1618 9 C5 18.8706 -29.4868 0.4881 C.2 1 noname 0.0328 10 N5 21.5754 -27.7309 -0.8577 N.2 1 noname -0.1641 11 C6 20.7935 -25.3540 -1.1407 C.3 1 noname 0.0805 12 C7 15.7766 -25.7139 0.5021 C.3 1 noname 0.0071 13 C8 19.7974 -24.9339 -2.1577 C.2 1 noname -0.0479 14 C9 22.2294 -25.0510 -1.6227 C.3 1 noname -0.0513 15 C10 15.5756 -25.5159 -1.0097 C.3 1 noname -0.0496 16 C11 14.4676 -25.3899 1.2351 C.3 1 noname -0.0496 17 C12 18.8794 -23.9049 -1.8596 C.2 1 noname -0.0322 18 C13 19.7524 -25.5429 -3.4316 C.2 1 noname -0.0440 19 C14 17.9284 -23.4909 -2.8126 C.2 1 noname 0.0060 20 C15 18.8054 -25.1398 -4.3875 C.2 1 noname -0.0142 21 C16 17.8924 -24.1178 -4.0845 C.2 1 noname 0.0281 22 C17 16.9964 -22.4709 -2.5425 C.2 1 noname -0.0304 23 N6 16.9714 -23.7258 -5.0014 N.2 1 noname -0.2486 24 C18 16.0583 -22.0928 -3.5175 C.2 1 noname -0.0327 25 C19 16.0654 -22.7448 -4.7604 C.2 1 noname -0.0060 26 H1 15.4757 -27.6319 1.2041 H 1 noname 0.1299 27 H2 16.8776 -29.5338 1.1750 H 1 noname 0.0657 28 H3 19.0765 -30.4708 0.6611 H 1 noname 0.0661 29 H4 20.6444 -24.7770 -0.2257 H 1 noname 0.0430 30 H5 16.5496 -25.0319 0.8611 H 1 noname 0.0463 31 H6 22.3233 -23.9919 -1.8656 H 1 noname 0.0241 32 H7 22.9413 -25.2899 -0.8317 H 1 noname 0.0241 33 H8 22.4723 -25.6429 -2.5076 H 1 noname 0.0241 34 H9 15.2816 -24.4849 -1.2077 H 1 noname 0.0246 35 H10 16.5035 -25.7288 -1.5407 H 1 noname 0.0246 36 H11 14.7966 -26.1868 -1.3717 H 1 noname 0.0246 37 H12 14.1836 -24.3559 1.0382 H 1 noname 0.0246 38 H13 13.6716 -26.0528 0.8911 H 1 noname 0.0246 39 H14 14.6066 -25.5218 2.3091 H 1 noname 0.0246 40 H15 18.9044 -23.4599 -0.9406 H 1 noname 0.0632 41 H16 20.4103 -26.2878 -3.6625 H 1 noname 0.0626 42 H17 18.7833 -25.5918 -5.3024 H 1 noname 0.0645 43 H18 16.9923 -22.0008 -1.6365 H 1 noname 0.0630 44 H19 15.3803 -21.3548 -3.3244 H 1 noname 0.0638 45 H20 15.3923 -22.4837 -5.4803 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 26 1 13 7 9 2 14 7 27 1 15 8 10 1 16 9 28 1 17 11 13 1 18 11 14 1 19 11 29 1 20 12 15 1 21 12 16 1 22 12 30 1 23 13 17 2 24 13 18 1 25 14 31 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 40 1 36 18 20 2 37 18 41 1 38 19 21 1 39 19 22 2 40 20 21 1 41 20 42 1 42 21 23 2 43 22 24 1 44 22 43 1 45 23 25 1 46 24 25 2 47 24 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1